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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Single Conformation Spectroscopy of a Flexible Bichromophore:3-(4-Hydroxyphenyl)-N-benzylpropionamide
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Single Conformation Spectroscopy of a Flexible Bichromophore:3-(4-Hydroxyphenyl)-N-benzylpropionamide

机译：柔性双色基团的单构图：3-（4-羟基苯基）-N-苄基丙酰胺

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摘要

Resonant two-photon ionization(R2PI),UV hole-burning(UVHB),and resonant ion-dip infrared(RIDIR)spectroscopy have been used to study the single-conformation infrared and ultraviolet spectroscopy of 3-(4-hydroxyphenyl)-N-benzylpropionamide(HNBPA,HOC6H5CH2CH2(C=O)NHCH2C6H5)cooled in a supersonic expansion.UVHB determines the presence of three conformers,two of which dominate the spectrum.RIDIR spectra in the OH stretch(3600-3700 cm~(-1)),amide NH stretch(3450-3500 cm~(-1)),and C=O stretch(1700-1750 cm~(-1))regions reveal the presence of small shifts in these fundamentals that are characteristic of the folding of the flexible chain and the ring-ring and ring-chain interactions.On the basis of a comparison of the experimental frequency shifts with calculations,the two major experimentally observed conformers are assigned to two folded structures in which the two aromatic rings are(nominally)face-to-face and perpendicular to one another.The perpendicular structure has a transition assignable to the S_0-S_2 origin,while the face-to-face structure does not,consistent with a faster nonradiative process in the latter case.The calculated structures and vibrational frequencies are quite sensitive to the level of theory due to the flexibility of the interconnecting chain and the importance of dispersive interactions between the two aromatic rings.
机译：共振双光子电离（R2PI），紫外烧孔（UVHB）和共振离子浸入红外（RIDIR）光谱用于研究3-（4-羟基苯基）-N的单形态红外和紫外光谱。 -在超音速膨胀中冷却的苄基丙酰胺（HNBPA，HOC6H5CH2CH2（C = O）NHCH2C6H5）.UVHB确定存在三个构象异构体，其中两个占主导地位.OH延伸（3600-3700 cm〜（-1）中的RIDIR光谱），酰胺NH拉伸（3450-3500 cm〜（-1））和C = O拉伸（1700-1750 cm〜（-1））区域揭示了这些基本特征中小位移的存在，这些小位移是C折叠的特征。在比较实验频率位移和计算结果的基础上，将两个实验观察到的主要构象异构体分配给两个折叠结构，其中两个芳香环（名义上）面对面且彼此垂直。垂直结构具有可分配的过渡到S_0-S_2的原点，而面对面的结构却不符合后者的情况，这与更快的无辐射过程是一致的。由于互连的灵活性，所计算的结构和振动频率对理论水平相当敏感链和两个芳环之间分散相互作用的重要性。

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